3,7-dimethylocta-2,6-dien-1-yl formate

• ChemBase ID: 108823
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CC(=CCC/C(=C/COC=O)/C)C
• Canonical SMILES: O=COC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: FQMZVFJYMPNUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl formate; (2E)-3,7-dimethylocta-2,6-dien-1-yl formate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl formate; geranyl formate
• Synonyms: GERANYL FORMATE; Geranyl formate; 3,7-Dimethylocta-2,6-dien-1-yl formate; 甲酸香叶酯

Database IDs

• CAS Number: 105-86-2
• EC Number: 203-339-4
• MDL Number: MFCD00021047
• PubChem SID: 24900982; 162088918
• PubChem CID: 5282109
• FEMA ID: 2514
• Council of Europe Number: 343
• Flavis Number: 9.076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.89481
• LogD (pH = 7.4): 2.89481
• Log P: 2.89481
• Molar Refractivity: 55.8431 cm^3
• Polarizability: 21.274233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.915 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Organoleptic: green; fruity; rose; sweet

Safety Information

• RTECS: RG5925700
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%
• Grade: FG; Kosher; NI
• Empirical Formula (Hill Notation): C11H18O2

DETAILS

Sigma Aldrich - W251402

Packaging
1 kg in poly bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in poly drum